>compound Pyridoxal_Pyridoxal
#instrument UPLC Q-Tof Premier, Waters
>formula C8H9NO3
#smiles OCc(c1)c(C=O)c(O)c(C)n1
#RECORD LC-ESI-QTOF_train_data/PR100275.txt;LC-ESI-QTOF_train_data/PR100699.txt
>charge 1
>ionization [M+H]+
>parentmass 168.06604

>collision 5-60
67.0546 125.2
94.0652 385.0
106.0655 114.1
122.0609 233.4
150.0543 1708.0
168.066 113.9

>collision 5-60
108.0449 84.29
136.0404 40.67
138.0553 74.96
166.0504 67.61

